1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene

C18H22OS — CID 135043388

IUPAC1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene
SMILESCc1ccc(SCC(OC(C)C)c2ccccc2)cc1
InChIInChI=1S/C18H22OS/c1-14(2)19-18(16-7-5-4-6-8-16)13-20-17-11-9-15(3)10-12-17/h4-12,14,18H,13H2,1-3H3
InChIKeyMLJMOILFMZQBQA-UHFFFAOYSA-N
MW286.44 g/mol
LogP5.25
Rot. Bonds6

About 1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene

1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene (PubChem CID 135043388) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene
PubChem CID135043388
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene
SMILESCc1ccc(SCC(OC(C)C)c2ccccc2)cc1
InChIInChI=1S/C18H22OS/c1-14(2)19-18(16-7-5-4-6-8-16)13-20-17-11-9-15(3)10-12-17/h4-12,14,18H,13H2,1-3H3
InChIKeyMLJMOILFMZQBQA-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene?
The IUPAC name of 1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene (CID 135043388) is 1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene?
The canonical SMILES for 1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene is Cc1ccc(SCC(OC(C)C)c2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene?
The InChIKey is MLJMOILFMZQBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS/c1-14(2)19-18(16-7-5-4-6-8-16)13-20-17-11-9-15(3)10-12-17/h4-12,14,18H,13H2,1-3H3.
What are the key properties of 1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene?
1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene has a molecular weight of 286.44 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-phenyl-2-propan-2-yloxyethyl)sulfanylbenzene is sourced from PubChem (CID 135043388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).